2,1,3-benzoxadiazole-4-carbaldehyde

• ChemBase ID: 57835
• Molecular Formular: C7H4N2O2
• Molecular Mass: 148.11886
• Monoisotopic Mass: 148.02727738
• SMILES: c1ccc(c2c1non2)C=O
• Canonical SMILES: O=Cc1cccc2c1non2
• InChI: InChI=1S/C7H4N2O2/c10-4-5-2-1-3-6-7(5)9-11-8-6/h1-4H
• InChIKey: YBBRQAXNTWMMFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzoxadiazole-4-carbaldehyde
• IUPAC Traditional name: 2,1,3-benzoxadiazole-4-carbaldehyde
• Synonyms: 2,1,3-Benzoxadiazole-4-carbaldehyde; 2,1,3-Benzoxadiazole-4-carboxaldehyde; 4-Formyl-2,1,3-benzoxadiazole; 4-Benzofurazancarboxaldehyde

Database IDs

• CAS Number: 32863-32-4
• MDL Number: MFCD07772900
• PubChem SID: 162062598
• PubChem CID: 10290873

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0357709
• LogD (pH = 7.4): 1.0357709
• Log P: 1.0357709
• Molar Refractivity: 38.7188 cm^3
• Polarizability: 14.8812275 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Tetrahydrofuran
• Apperance: Light Brown Solid
• Melting Point: 100-102°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

Toronto Research Chemicals - B207680

A synthetic intermediate for the production of Isradipine.

REFERENCES

• Leonardi, A., et al.: Eur. J. Med. Chem., 33, 399 (1998)
• Shan, R., et al.: J. Med. Chem., 47, 254 (1998)